5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene

C33H34F6O — CID 143908554

IUPAC5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
SMILESCc1c(F)cc(-c2ccc(OC(F)(F)C3CCC(c4ccc(C5CCC(C)CC5)cc4F)CC3)cc2F)cc1F
InChIInChI=1S/C33H34F6O/c1-19-3-5-21(6-4-19)23-9-13-27(31(36)15-23)22-7-10-25(11-8-22)33(38,39)40-26-12-14-28(32(37)18-26)24-16-29(34)20(2)30(35)17-24/h9,12-19,21-22,25H,3-8,10-11H2,1-2H3
InChIKeyZSJNFISFFWCDMD-UHFFFAOYSA-N
MW560.62 g/mol
LogP10.46
Rot. Bonds6

About 5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene

5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene (PubChem CID 143908554) has the molecular formula C33H34F6O and a molecular weight of 560.62 g/mol. Its IUPAC name is 5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene.

Molecular Properties

Compound Name5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
PubChem CID143908554
Molecular FormulaC33H34F6O
Molecular Weight560.62 g/mol
Exact Mass560.25
IUPAC Name5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
SMILESCc1c(F)cc(-c2ccc(OC(F)(F)C3CCC(c4ccc(C5CCC(C)CC5)cc4F)CC3)cc2F)cc1F
InChIInChI=1S/C33H34F6O/c1-19-3-5-21(6-4-19)23-9-13-27(31(36)15-23)22-7-10-25(11-8-22)33(38,39)40-26-12-14-28(32(37)18-26)24-16-29(34)20(2)30(35)17-24/h9,12-19,21-22,25H,3-8,10-11H2,1-2H3
InChIKeyZSJNFISFFWCDMD-UHFFFAOYSA-N
XLogP10.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[difluoro-(4-methylcyclohexyl)methoxy]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 59641363
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;ethane
CID 145464155
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene
CID 134222364
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 144696221
2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 21265179
4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene
CID 76699947
2-chloro-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;molecular hydrogen
CID 157087004
2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]aniline
CID 142540997
1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 76699954
[3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol
CID 143908596

Frequently Asked Questions

What is the IUPAC name of 5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene?
The IUPAC name of 5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene (CID 143908554) is 5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene.
What is the SMILES notation for 5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene?
The canonical SMILES for 5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene is Cc1c(F)cc(-c2ccc(OC(F)(F)C3CCC(c4ccc(C5CCC(C)CC5)cc4F)CC3)cc2F)cc1F.
What is the InChIKey of 5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene?
The InChIKey is ZSJNFISFFWCDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F6O/c1-19-3-5-21(6-4-19)23-9-13-27(31(36)15-23)22-7-10-25(11-8-22)33(38,39)40-26-12-14-28(32(37)18-26)24-16-29(34)20(2)30(35)17-24/h9,12-19,21-22,25H,3-8,10-11H2,1-2H3.
What are the key properties of 5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene?
5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene has a molecular weight of 560.62 g/mol, XLogP of 10.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene is sourced from PubChem (CID 143908554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).